USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -98:sc= 1.21 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.311 6.472 -5.513 1.00 0.00 N ATOM 2 CA GLY A 1 0.851 5.519 -4.501 1.00 0.00 C ATOM 3 C GLY A 1 0.039 4.223 -4.532 1.00 0.00 C ATOM 4 O GLY A 1 -1.147 4.214 -4.270 1.00 0.00 O ATOM 0 H1 GLY A 1 0.864 7.352 -5.491 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.376 6.046 -6.460 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.684 6.683 -5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.900 5.308 -4.709 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.806 5.964 -3.507 1.00 0.00 H new ATOM 8 N CYS A 2 0.668 3.126 -4.856 1.00 0.00 N ATOM 9 CA CYS A 2 -0.069 1.829 -4.908 1.00 0.00 C ATOM 10 C CYS A 2 -0.322 1.298 -3.493 1.00 0.00 C ATOM 11 O CYS A 2 -1.108 0.393 -3.294 1.00 0.00 O ATOM 12 CB CYS A 2 0.853 0.885 -5.680 1.00 0.00 C ATOM 13 SG CYS A 2 -0.105 -0.523 -6.294 1.00 0.00 S ATOM 0 H CYS A 2 1.660 3.071 -5.087 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.045 1.929 -5.383 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.318 1.413 -6.512 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.659 0.537 -5.034 1.00 0.00 H new ATOM 18 N CYS A 3 0.330 1.852 -2.507 1.00 0.00 N ATOM 19 CA CYS A 3 0.116 1.372 -1.110 1.00 0.00 C ATOM 20 C CYS A 3 -1.256 1.824 -0.603 1.00 0.00 C ATOM 21 O CYS A 3 -1.677 1.473 0.483 1.00 0.00 O ATOM 22 CB CYS A 3 1.231 2.023 -0.292 1.00 0.00 C ATOM 23 SG CYS A 3 2.130 0.744 0.621 1.00 0.00 S ATOM 0 H CYS A 3 1.000 2.614 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 3 0.140 0.285 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.912 2.563 -0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.811 2.753 0.400 1.00 0.00 H new ATOM 28 N SER A 4 -1.957 2.605 -1.380 1.00 0.00 N ATOM 29 CA SER A 4 -3.300 3.086 -0.946 1.00 0.00 C ATOM 30 C SER A 4 -4.291 1.920 -0.876 1.00 0.00 C ATOM 31 O SER A 4 -5.163 1.888 -0.031 1.00 0.00 O ATOM 32 CB SER A 4 -3.727 4.084 -2.022 1.00 0.00 C ATOM 33 OG SER A 4 -3.610 3.476 -3.302 1.00 0.00 O ATOM 0 H SER A 4 -1.657 2.931 -2.299 1.00 0.00 H new ATOM 0 HA SER A 4 -3.273 3.536 0.046 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.755 4.402 -1.851 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.104 4.977 -1.973 1.00 0.00 H new ATOM 0 HG SER A 4 -2.765 3.748 -3.717 1.00 0.00 H new ATOM 39 N GLU A 5 -4.171 0.967 -1.759 1.00 0.00 N ATOM 40 CA GLU A 5 -5.116 -0.188 -1.741 1.00 0.00 C ATOM 41 C GLU A 5 -4.436 -1.436 -1.166 1.00 0.00 C ATOM 42 O GLU A 5 -3.230 -1.482 -1.034 1.00 0.00 O ATOM 43 CB GLU A 5 -5.492 -0.410 -3.206 1.00 0.00 C ATOM 44 CG GLU A 5 -6.658 0.510 -3.579 1.00 0.00 C ATOM 45 CD GLU A 5 -6.874 0.474 -5.093 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.205 1.223 -5.785 1.00 0.00 O ATOM 47 OE2 GLU A 5 -7.706 -0.302 -5.534 1.00 0.00 O ATOM 0 H GLU A 5 -3.461 0.937 -2.491 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.988 0.006 -1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.635 -0.206 -3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.771 -1.451 -3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.565 0.192 -3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.448 1.529 -3.255 1.00 0.00 H new ATOM 54 N PRO A 6 -5.247 -2.409 -0.845 1.00 0.00 N ATOM 55 CA PRO A 6 -4.731 -3.681 -0.277 1.00 0.00 C ATOM 56 C PRO A 6 -4.057 -4.523 -1.365 1.00 0.00 C ATOM 57 O PRO A 6 -3.570 -5.607 -1.109 1.00 0.00 O ATOM 58 CB PRO A 6 -5.987 -4.379 0.235 1.00 0.00 C ATOM 59 CG PRO A 6 -7.106 -3.814 -0.583 1.00 0.00 C ATOM 60 CD PRO A 6 -6.708 -2.414 -0.978 1.00 0.00 C ATOM 0 HA PRO A 6 -3.982 -3.526 0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.915 -5.460 0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.139 -4.188 1.297 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.284 -4.427 -1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.033 -3.803 -0.010 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.017 -2.184 -1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.170 -1.670 -0.330 1.00 0.00 H new ATOM 68 N ARG A 7 -4.029 -4.037 -2.574 1.00 0.00 N ATOM 69 CA ARG A 7 -3.388 -4.816 -3.676 1.00 0.00 C ATOM 70 C ARG A 7 -1.958 -4.339 -3.892 1.00 0.00 C ATOM 71 O ARG A 7 -1.420 -4.409 -4.980 1.00 0.00 O ATOM 72 CB ARG A 7 -4.251 -4.533 -4.898 1.00 0.00 C ATOM 73 CG ARG A 7 -5.617 -5.160 -4.669 1.00 0.00 C ATOM 74 CD ARG A 7 -5.738 -6.431 -5.513 1.00 0.00 C ATOM 75 NE ARG A 7 -6.801 -7.234 -4.853 1.00 0.00 N ATOM 76 CZ ARG A 7 -7.184 -8.368 -5.375 1.00 0.00 C ATOM 77 NH1 ARG A 7 -6.624 -8.809 -6.469 1.00 0.00 N ATOM 78 NH2 ARG A 7 -8.124 -9.064 -4.799 1.00 0.00 N ATOM 0 H ARG A 7 -4.421 -3.136 -2.849 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.329 -5.883 -3.460 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.347 -3.459 -5.055 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.788 -4.946 -5.794 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.749 -5.397 -3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.403 -4.455 -4.938 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.004 -6.196 -6.544 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.794 -6.975 -5.543 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.232 -6.899 -3.991 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.885 -8.267 -6.918 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.925 -9.695 -6.875 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.559 -8.722 -3.942 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.424 -9.950 -5.205 1.00 0.00 H new ATOM 92 N CYS A 8 -1.343 -3.859 -2.857 1.00 0.00 N ATOM 93 CA CYS A 8 0.061 -3.374 -2.973 1.00 0.00 C ATOM 94 C CYS A 8 0.680 -3.228 -1.581 1.00 0.00 C ATOM 95 O CYS A 8 1.069 -2.153 -1.172 1.00 0.00 O ATOM 96 CB CYS A 8 -0.047 -2.013 -3.662 1.00 0.00 C ATOM 97 SG CYS A 8 0.673 -2.115 -5.321 1.00 0.00 S ATOM 0 H CYS A 8 -1.752 -3.779 -1.926 1.00 0.00 H new ATOM 0 HA CYS A 8 0.695 -4.062 -3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.091 -1.708 -3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.471 -1.255 -3.075 1.00 0.00 H new ATOM 102 N ARG A 9 0.770 -4.308 -0.852 1.00 0.00 N ATOM 103 CA ARG A 9 1.361 -4.239 0.515 1.00 0.00 C ATOM 104 C ARG A 9 2.889 -4.242 0.430 1.00 0.00 C ATOM 105 O ARG A 9 3.574 -3.836 1.347 1.00 0.00 O ATOM 106 CB ARG A 9 0.859 -5.499 1.227 1.00 0.00 C ATOM 107 CG ARG A 9 1.469 -6.737 0.567 1.00 0.00 C ATOM 108 CD ARG A 9 2.557 -7.309 1.477 1.00 0.00 C ATOM 109 NE ARG A 9 1.820 -7.840 2.662 1.00 0.00 N ATOM 110 CZ ARG A 9 2.250 -7.622 3.882 1.00 0.00 C ATOM 111 NH1 ARG A 9 3.374 -6.992 4.101 1.00 0.00 N ATOM 112 NH2 ARG A 9 1.554 -8.062 4.895 1.00 0.00 N ATOM 0 H ARG A 9 0.460 -5.235 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 9 1.075 -3.330 1.045 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.130 -5.466 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.229 -5.547 1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.697 -7.486 0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.891 -6.476 -0.404 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.119 -8.096 0.975 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.274 -6.541 1.768 1.00 0.00 H new ATOM 0 HE ARG A 9 0.967 -8.382 2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.934 -6.660 3.316 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.691 -6.832 5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.684 -8.570 4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.880 -7.898 5.847 1.00 0.00 H new ATOM 126 N TYR A 10 3.426 -4.698 -0.667 1.00 0.00 N ATOM 127 CA TYR A 10 4.909 -4.729 -0.817 1.00 0.00 C ATOM 128 C TYR A 10 5.429 -3.358 -1.265 1.00 0.00 C ATOM 129 O TYR A 10 5.929 -2.586 -0.470 1.00 0.00 O ATOM 130 CB TYR A 10 5.171 -5.781 -1.893 1.00 0.00 C ATOM 131 CG TYR A 10 5.343 -7.131 -1.251 1.00 0.00 C ATOM 132 CD1 TYR A 10 6.221 -7.285 -0.174 1.00 0.00 C ATOM 133 CD2 TYR A 10 4.633 -8.233 -1.740 1.00 0.00 C ATOM 134 CE1 TYR A 10 6.389 -8.540 0.415 1.00 0.00 C ATOM 135 CE2 TYR A 10 4.799 -9.489 -1.149 1.00 0.00 C ATOM 136 CZ TYR A 10 5.678 -9.644 -0.071 1.00 0.00 C ATOM 137 OH TYR A 10 5.845 -10.883 0.512 1.00 0.00 O ATOM 0 H TYR A 10 2.902 -5.051 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 10 5.415 -4.965 0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.342 -5.807 -2.600 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.065 -5.521 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.769 -6.434 0.202 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.957 -8.113 -2.574 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.068 -8.659 1.246 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.249 -10.339 -1.524 1.00 0.00 H new ATOM 0 HH TYR A 10 5.278 -11.539 0.055 1.00 0.00 H new ATOM 147 N ARG A 11 5.320 -3.049 -2.530 1.00 0.00 N ATOM 148 CA ARG A 11 5.814 -1.727 -3.019 1.00 0.00 C ATOM 149 C ARG A 11 4.690 -0.688 -2.940 1.00 0.00 C ATOM 150 O ARG A 11 3.663 -0.826 -3.572 1.00 0.00 O ATOM 151 CB ARG A 11 6.237 -1.921 -4.487 1.00 0.00 C ATOM 152 CG ARG A 11 6.606 -3.384 -4.787 1.00 0.00 C ATOM 153 CD ARG A 11 5.500 -4.019 -5.638 1.00 0.00 C ATOM 154 NE ARG A 11 5.516 -5.466 -5.281 1.00 0.00 N ATOM 155 CZ ARG A 11 4.790 -6.318 -5.960 1.00 0.00 C ATOM 156 NH1 ARG A 11 4.064 -5.908 -6.965 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.793 -7.582 -5.636 1.00 0.00 N ATOM 0 H ARG A 11 4.912 -3.652 -3.244 1.00 0.00 H new ATOM 0 HA ARG A 11 6.648 -1.375 -2.412 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.425 -1.609 -5.144 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.090 -1.279 -4.707 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.559 -3.430 -5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.729 -3.939 -3.857 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.530 -3.571 -5.422 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.689 -3.873 -6.702 1.00 0.00 H new ATOM 0 HE ARG A 11 6.094 -5.793 -4.506 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.061 -4.921 -7.223 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.500 -6.575 -7.492 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.361 -7.907 -4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.227 -8.245 -6.165 1.00 0.00 H new ATOM 171 N CYS A 12 4.878 0.351 -2.174 1.00 0.00 N ATOM 172 CA CYS A 12 3.818 1.397 -2.062 1.00 0.00 C ATOM 173 C CYS A 12 3.738 2.210 -3.360 1.00 0.00 C ATOM 174 O CYS A 12 2.831 2.993 -3.558 1.00 0.00 O ATOM 175 CB CYS A 12 4.256 2.290 -0.898 1.00 0.00 C ATOM 176 SG CYS A 12 4.040 1.403 0.666 1.00 0.00 S ATOM 0 H CYS A 12 5.718 0.522 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 12 2.831 0.965 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.299 2.580 -1.022 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.669 3.208 -0.891 1.00 0.00 H new ATOM 181 N ARG A 13 4.682 2.029 -4.244 1.00 0.00 N ATOM 182 CA ARG A 13 4.663 2.790 -5.528 1.00 0.00 C ATOM 183 C ARG A 13 4.159 1.897 -6.665 1.00 0.00 C ATOM 184 O ARG A 13 4.480 0.727 -6.735 1.00 0.00 O ATOM 185 CB ARG A 13 6.118 3.195 -5.767 1.00 0.00 C ATOM 186 CG ARG A 13 6.605 4.044 -4.591 1.00 0.00 C ATOM 187 CD ARG A 13 8.131 3.975 -4.499 1.00 0.00 C ATOM 188 NE ARG A 13 8.490 4.991 -3.473 1.00 0.00 N ATOM 189 CZ ARG A 13 8.397 6.264 -3.754 1.00 0.00 C ATOM 190 NH1 ARG A 13 8.022 6.646 -4.946 1.00 0.00 N ATOM 191 NH2 ARG A 13 8.682 7.156 -2.845 1.00 0.00 N ATOM 0 H ARG A 13 5.466 1.387 -4.133 1.00 0.00 H new ATOM 0 HA ARG A 13 4.000 3.654 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.742 2.308 -5.873 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.203 3.758 -6.697 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.286 5.078 -4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.159 3.686 -3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.466 2.980 -4.206 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.597 4.199 -5.459 1.00 0.00 H new ATOM 0 HE ARG A 13 8.809 4.694 -2.551 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.801 5.950 -5.659 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.950 7.640 -5.164 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.978 6.860 -1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.609 8.149 -3.065 1.00 0.00 H new TER 205 ARG A 13